1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C19H27FIN7 — CID 111875956

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(c2ncccn2)CC1)NCc1cccc(F)c1.I
InChIInChI=1S/C19H26FN7.HI/c1-21-18(25-15-16-4-2-5-17(20)14-16)22-8-9-26-10-12-27(13-11-26)19-23-6-3-7-24-19;/h2-7,14H,8-13,15H2,1H3,(H2,21,22,25);1H
InChIKeyZVDJRLAWBGEKPL-UHFFFAOYSA-N
MW499.38 g/mol
LogP1.72
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111875956) has the molecular formula C19H27FIN7 and a molecular weight of 499.38 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111875956
Molecular FormulaC19H27FIN7
Molecular Weight499.38 g/mol
Exact Mass499.14
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(c2ncccn2)CC1)NCc1cccc(F)c1.I
InChIInChI=1S/C19H26FN7.HI/c1-21-18(25-15-16-4-2-5-17(20)14-16)22-8-9-26-10-12-27(13-11-26)19-23-6-3-7-24-19;/h2-7,14H,8-13,15H2,1H3,(H2,21,22,25);1H
InChIKeyZVDJRLAWBGEKPL-UHFFFAOYSA-N
XLogP1.72
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111877646
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111232965
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111230461
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111845689
2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376987
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111955236
1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 55922334
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111875848
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111892421
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111625644
1-butyl-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111150304
2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295854

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111875956) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCN1CCN(c2ncccn2)CC1)NCc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ZVDJRLAWBGEKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN7.HI/c1-21-18(25-15-16-4-2-5-17(20)14-16)22-8-9-26-10-12-27(13-11-26)19-23-6-3-7-24-19;/h2-7,14H,8-13,15H2,1H3,(H2,21,22,25);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 499.38 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111875956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).